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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Quantum magnetism in strongly interacting one-dimensional spinor Bose systems

Strongly interacting one-dimensional quantum systems often behave in a manner that is distinctly different from their higher-dimensional counterparts. When a particle attempts to move in a one-dimensional environment it will unavoidably have to interact and ‘push’ other particles in order to execute a pattern of motion, irrespective of whether the particles are fermions or bosons. A present frontier in both theory and experiment are mixed systems of different species and/or particles with multiple internal degrees of freedom. Here we consider trapped two-component bosons with shortrange inter-species interactions much larger than their intra-species interactions and show that they have novel energetic and magnetic properties. In the strongly interacting regime, these systems have energies that are fractions of the basic harmonic oscillator trap quantum and have spatially separated ground states with manifestly ferromagnetic wave functions. Furthermore, we predict excited states that have perfect antiferromagnetic ordering. This holds for both balanced and imbalanced systems, and we show that it is a generic feature as one crosses from few- to many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Design and implementation of a Thomson parabola for fluence dependent energy-loss measurements at the Neutralized Drift Compression eXperiment

The interaction of ion beams with matter includes the investigation of the basic principles of ion stopping in heated materials. An unsolved question is the effect of different, especially higher, ion beam fluences on ion stopping in solid targets. This is relevant in applications such as in fusion sciences. To address this question, a Thomson parabola was built for the Neutralized Drift Compression eXperiment (NDCX-II) for ion energy-loss measurements at different ion beam fluences. The linear induction accelerator NDCX-II delivers 2 ns short, intense ion pulses, up to several tens of nC/pulse, or 1010-1011 ions, with a peak kinetic energy of ~1.1 MeV and a minimal spot size of 2 mm FWHM. For this particular accelerator, the energy determination with conventional beam diagnostics, for example, time of flight measurements, is imprecise due to the non-trivial longitudinal phase space of the beam. In contrast, a Thomson parabola is well suited to reliably determine the beam energy distribution. The Thomson parabola differentiates charged particles by energy and charge-to-mass ratio, through deflection of charged particles by electric and magnetic fields. During first proof-of-principle experiments, we achieved to reproduce the average initial helium beam energy as predicted by computer simulations with a deviation of only 1.4%25. Successful energy-loss measurements with 1 μm thick silicon nitride foils show the suitability of the accelerator for such experiments. The initial ion energy was determined during a primary measurement without a target, while a second measurement, incorporating the target, was used to determine the transmitted energy. The energy-loss was then determined as the difference between the two energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Preliminary Evaluation of Joint Electricity-Hydrogen Concept of Operations

An initial thermal power dispatch (TPD) concept of operations was evaluated that couples a nuclear power plant to a nearby hydrogen production plant. GSE Systems’ generic pressurized water reactor full-scope simulator was modified with a TPD model comprised of a thermal power extraction and delivery system. A prototype human-system interface (HSI) was developed to interact with the TPD model and allow participants to execute the basic operating scenarios for normal operations. Four retired operators performed the evaluation, and due to COVID-19 travel restrictions, the original in-person experimental design was restructured to support a remote participator evaluation using a web meeting platform. Data from operator feedback, observations from the research team, and quantitative survey responses revealed that the initial TPD concept of operations is feasible. The operators were comfortable with the engineered system and HSI and could manage it without adverse impacts to reactor power, plant safety, or equipment. Findings are discussed in terms of both the TPD system design and HSI performance.

human factors↗
DOE OSTI2025

Energetic particle physics: Chapter 7 of the special issue: on the path to tokamak burning plasma operation

We review the physics of energetic particles (EPs) in magnetically confined burning fusion plasmas with focus on advances since the last update of the ITER Physics Basis (Fasoli et al 2007 Nucl. Fusion 47 S264). Topics include basic EP physics, EP generation, diagnostics of EPs and instabilities, the interaction of EPs and thermal plasma instabilities, EP-driven instabilities, energetic particle modes (EPMs), and turbulence, linear and nonlinear stability and simulation of EP-driven instabilities and EPMs, 3D effects, scenario optimization strategies based on EP phase-space control, EPs in reduced field scenarios in ITER before DT, and the physics of runaway electrons. We describe the simulation and modeling of EPs in fusion plasmas, including instability drive and damping as well as EP transport, with a range of approaches from first-principles to reduced models, including gyrokinetic simulations, kinetic-MHD models, gyrofluid models, reduced models, and semi-analytical approaches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Light and unbound nuclei: An introduction to ab initio methods in nuclear structure and reaction theory

Light nuclei display a wide variety of phenomena: from stable bound states, to rare unstable isotopes and transient resonances, to mutual dynamical interactions during a reaction. Here, after an overview of these phenomena, basic formalism and concepts in ab initio nuclear structure and reaction theory are introduced, followed by selected examples of how powerful techniques for the description of the nuclear force and the solution of the nuclear quantum many-body problem combined with cutting-edge high-performance computing are enabling a comprehensive understanding of light exotic nuclei and thermonuclear reactions that play an important role in the Cosmos and on Earth.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Geant4 RApid Pair Production Application (GRAPPA) v1.0.0

GRAPPA is a Geant4 application that simulates the interaction of an incoming particle beam (typically electron or photons) with an High-Z material. Particles are generated at a certain energy and interact with a solid target. The product of this interaction is detected and saved on file. The application implements a basic target that is just a simple box, and it accepts complex target descriptions via GDML files. The user has the freedom to set detectors to capture the desired particles. This application enables studying processes such as antiparticle production, muon generation, and atomic decay.

Terzani, Davide [Lawrence Berkeley National Labora↗
DOE OSTI2016

Formation of Ultracold Molecules

Advances in our ability to slow down and cool atoms and molecules to ultracold temperatures have paved the way to a revolution in basic research on molecules. Ultracold molecules are sensitive of very weak interactions, even when separated by large distances, which allow studies of the effect of those interactions on the behavior of molecules. In this program, we have explored ways to form ultracold molecules starting from pairs of atoms that have already reached the ultracold regime. We devised methods that enhance the efficiency of ultracold molecule production, for example by tuning external magnetic fields and using appropriate laser excitations. We also investigates the properties of those ultracold molecules, especially their de-excitation into stable molecules. We studied the possibility of creating new classes of ultra-long range molecules, named macrodimers, thousand times more extended than regular molecules. Again, such objects are possible because ultra low temperatures prevent their breakup by collision. Finally, we carried out calculations on how chemical reactions are affected and modified at ultracold temperatures. Normally, reactions become less effective as the temperature decreases, but at ultracold temperatures, they can become very effective. We studied this counter-intuitive behavior for benchmark chemical reactions involving molecular hydrogen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Status Update on the SCIP-IV Program in 2020

Phase 1 of the Studsvik Cladding Integrity Project (SCIP) was launched in 2004. It was a 5-year Organisation for Economic Co-operation and Development (OECD) / Nuclear Energy Agency (NEA) joint project operated by Studsvik with about 30 participating organizations, including regulatory bodies, research institutions, utilities, and fuel suppliers from 13 different countries. The initial SCIP program focus was directed toward studying basic phenomena of fuel rod failures driven by pellet cladding mechanical interaction to get a better understanding of fundamental failure mechanisms. SCIP IV is a continuation of the SCIP programs and is planned to be another five-year project that started in July 2019. It is organized and managed in a manner similar to the earlier SCIP programs, including both a technical group and a management board. The work of SCIP-IV includes significant research into issues related to the back end of the fuel cycle, including spent nuclear fuel (SNF) storage and transportation issues.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Na Promotion of Pt/m-ZrO 2 Catalysts for the Steam Reforming of Formaldehyde

The decomposition selectivity of formaldehyde during steam reforming was explored using unpromoted and sodium promoted Pt/m-ZrO 2 catalysts, and the Na content was varied (0.5%Na, 1%Na, 1.8%Na, 2.5%Na, and 5%Na). In situ DRIFTS experiments during temperature programmed reaction in flowing H 2 O revealed that formaldehyde is adsorbed at reduced defect sites on zirconia, where it is converted to formate species through the addition of labile bridging OH species. Formate species achieve a maximum intensity in the range of 125–175 °C, where only slight changes in intensity are observed. Above this temperature, the formate decomposition reactivity strongly depends on the Na loading, with the optimum loadings being 1.8%Na and 2.5%Na. CO 2 temperature programmed desorption results, as well as a greater splitting observed between the formate ν asym (OCO) and ν sym (OCO) bands in infrared spectroscopy, indicate greater basicity is induced by the presence of Na. This strengthens the interaction between the formate -CO 2 functional group and the catalyst surface, weakening the formate C-H bond. A shift in the ν(CH) band of formate to lower wavenumbers was observed by addition of Na, especially at 1.8%Na and higher loadings. This results in enhanced decarboxylation and dehydrogenation of formate, as observed in in situ DRIFTS, temperature-programmed reaction/mass spectrometry experiments of the steam reforming of formaldehyde, and fixed bed reaction tests. For example, 2.5%Na addition of 2.5% increased the CO 2 selectivity from 83.5% to 99.5% and the catalysts achieved higher stable conversion at lower temperature than NiO catalysts reported in the open literature. At 5%Na loading, Pt sites were severely blocked, hindering H-transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Antigen‐binding fragments with improved crystal lattice packing and enhanced conformational flexibility at the elbow region as crystallization chaperones

It has been shown previously that a set of three modifications—termed S1, Crystal Kappa, and elbow—act synergistically to improve the crystallizability of an antigen-binding fragment (Fab) framework. Here, we prepared a phage-displayed library and performed crystallization screenings to identify additional substitutions—located near the heavy-chain elbow region—which cooperate with the S1, Crystal Kappa, and elbow modifications to increase expression and improve crystallizability of the Fab framework even further. One substitution (K141Q) supports the signature Crystal Kappa-mediated Fab:Fab crystal lattice packing interaction. Another substitution (E172G) improves the compatibility of the elbow modification with the Fab framework by alleviating some of the strain incurred by the shortened and bulkier elbow linker region. A third substitution (F170W) generates a split-Fab conformation, resulting in a powerful crystal lattice packing interaction comprising the biological interaction interface between the variable heavy and light chain domains. In sum, we have used K141Q, E172G, and F170W substitutions—which complement the S1, Crystal Kappa, and elbow modifications—to generate a set of highly crystallizable Fab frameworks that can be used as chaperones to enable facile elucidation of Fab:antigen complex structures by x-ray crystallography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Soft X-ray tomography to map and quantify organelle interactions at the mesoscale

Inter-organelle interactions are a vital part of normal cellular function; however, these have proven difficult to quantify due to the range of scales encountered in cell biology and the throughput limitations of traditional imaging approaches. Here, we demonstrate that soft X-ray tomography (SXT) can be used to rapidly map ultrastructural reorganization and inter-organelle interactions in intact cells. SXT takes advantage of the naturally occurring, differential X-ray absorption of the carbon-rich compounds in each organelle. Specifically, we use SXT to map the spatiotemporal evolution of insulin vesicles and their co-localization and interaction with mitochondria in pancreatic β cells during insulin secretion and in response to different stimuli. We quantify changes in the morphology, biochemical composition, and relative position of mitochondria and insulin vesicles. These findings highlight the importance of a comprehensive and unbiased mapping at the mesoscale to characterize cell reorganization that would be difficult to detect with other existing methodologies.

3D cell mapping↗
DOE OSTI2019

The crystal structure of Klebsiella pneumoniae FeoA reveals a site for protein-protein interactions

In order to establish infection, pathogenic bacteria must obtain essential nutrients such as iron. Under acidic and/or anaerobic conditions, most bacteria utilize the Feo system in order to acquire ferrous iron (Fe 2+ ) from their host environment. The mechanism of this process, including its regulation, remains poorly understood. In this work, we have determined the crystal structure of FeoA from the nosocomial agent Klebsiella pneumoniae (KpFeoA). Our structure reveals an SH3-like domain that mediates interactions between neighboring polypeptides via hydrophobic intercalations into a Leu-rich surface ridge. Using docking of a small peptide corresponding to a postulated FeoB partner binding site, we demonstrate that KpFeoA can assume both “open” and “closed” conformations, controlled by binding at this Leu-rich ridge. We propose a model in which a “C-shaped” clamp along the FeoA surface mediates interactions with its partner protein, FeoB. Overall, these findings are the first to demonstrate atomic-level details of FeoA-based protein-protein interactions and provide a framework for testing FeoA-FeoB interactions, which could be exploited for future antibiotic developments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Shared Genomic Regions Underlie Natural Variation in Diverse Toxin Responses

Phenotypic complexity is caused by the contributions of environmental factors and multiple genetic loci, interacting or acting independently. Studies of yeast and Arabidopsis often find that the majority of natural variation across phenotypes is attributable to independent additive quantitative trait loci (QTL). Detected loci in these organisms explain most of the estimated heritable variation. By contrast, many heritable components underlying phenotypic variation in metazoan models remain undetected. Before the relative impacts of additive and interactive variance components on metazoan phenotypic variation can be dissected, high replication and precise phenotypic measurements are required to obtain sufficient statistical power to detect loci contributing to this missing heritability. Here, we used a panel of 296 recombinant inbred advanced intercross lines of Caenorhabditis elegans and a high-throughput fitness assay to detect loci underlying responses to 16 different toxins, including heavy metals, chemotherapeutic drugs, pesticides, and neuropharmaceuticals. Using linkage mapping, we identified 82 QTL that underlie variation in responses to these toxins, and predicted the relative contributions of additive loci and genetic interactions across various growth parameters. Additionally, we identified three genomic regions that impact responses to multiple classes of toxins. These QTL hotspots could represent common factors impacting toxin responses. We went further to generate near-isogenic lines and chromosome substitution strains, and then experimentally validated these QTL hotspots, implicating additive and interactive loci that underlie toxin-response variation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Chemical Phenomena of Atomic Force Microscopy Scanning

Atomic force microscopy is widely used for nanoscale characterization of materials by scientists worldwide. The long-held belief of ambient AFM is that the tip is generally chemically inert but can be functionalized with respect to the studied sample. This implies that basic imaging and scanning procedures do not affect surface and bulk chemistry of the studied sample. However, an in-depth study of the confined chemical processes taking place at the tip–surface junction and the associated chemical changes to the material surface have been missing as of now. Here, we used a hybrid system that combines time-of-flight secondary ion mass spectrometry with an atomic force microscopy to investigate the chemical interactions that take place at the tip–surface junction. Investigations showed that even basic contact mode AFM scanning is able to modify the surface of the studied sample. In particular, we found that the silicone oils deposited from the AFM tip into the scanned regions and spread to distances exceeding 15 μm from the tip. These oils were determined to come from standard gel boxes used for the storage of the tips. In conclusion, the explored phenomena are important for interpreting and understanding results of AFM mechanical and electrical studies relying on the state of the tip–surface junction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Widespread bacterial diversity within the bacteriome of fungi

Abstract Knowledge of associations between fungal hosts and their bacterial associates has steadily grown in recent years as the number and diversity of examinations have increased, but current knowledge is predominantly limited to a small number of fungal taxa and bacterial partners. Here, we screened for potential bacterial associates in over 700 phylogenetically diverse fungal isolates, representing 366 genera, or a tenfold increase compared with previously examined fungal genera, including isolates from several previously unexplored phyla. Both a 16 S rDNA-based exploration of fungal isolates from four distinct culture collections spanning North America, South America and Europe, and a bioinformatic screen for bacterial-specific sequences within fungal genome sequencing projects, revealed that a surprisingly diverse array of bacterial associates are frequently found in otherwise axenic fungal cultures. We demonstrate that bacterial associations with diverse fungal hosts appear to be the rule, rather than the exception, and deserve increased consideration in microbiome studies and in examinations of microbial interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions

Abstract New drug production, from target identification to marketing approval, takes over 12 years and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the urgent need for more powerful computational methods for drug discovery. Here, we review the computational approaches to predicting protein–ligand interactions in the context of drug discovery, focusing on methods using artificial intelligence (AI). We begin with a brief introduction to proteins (targets), ligands (e.g. drugs) and their interactions for nonexperts. Next, we review databases that are commonly used in the domain of protein–ligand interactions. Finally, we survey and analyze the machine learning (ML) approaches implemented to predict protein–ligand binding sites, ligand-binding affinity and binding pose (conformation) including both classical ML algorithms and recent deep learning methods. After exploring the correlation between these three aspects of protein–ligand interaction, it has been proposed that they should be studied in unison. We anticipate that our review will aid exploration and development of more accurate ML-based prediction strategies for studying protein–ligand interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

A new chapter in the transcription SAGA

Eukaryotic transcriptional coactivators are multi-subunit complexes that both modify chromatin and recognize histone modifications. Until recently, structural information on these large complexes has been limited to isolated enzymatic domains or chromatin-binding motifs. This review summarizes recent structural studies of the SAGA coactivator complex that have greatly advanced our understanding of the interplay between its different subunits. The structure of the four-protein SAGA deubiquitinating module has provided a first glimpse of the larger organization of a coactivator complex, and illustrates how interdependent subunits interact with each other to form an active and functional enzyme complex. In addition, structures of the histone binding domains of ATXN7 and Sgf29 shed light on the interactions with chromatin that help recruit the SAGA complex.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Strong coupling of plasmon and nanocavity modes for dual-band, near-perfect absorbers and ultrathin photovoltaics

In this study, when optical resonances interact strongly, hybridized modes are formed with mixed properties inherited from the basic modes. Strong coupling therefore tends to equalize properties such as damping and oscillator strength of the spectrally separate resonance modes. This effect is here shown to be very useful for the realization of near-perfect dual-band absorption with ultrathin (~10 nm) layers in a simple geometry. Absorber layers are constructed by atomic layer deposition of the heavy-damping semiconductor tin monosulfide (SnS) onto a two-dimensional gold nanodot array. In combination with a thin (55 nm) SiO 2 spacer layer and a highly reflective Al film on the back, a semiopen nanocavity is formed. The SnS-coated array supports a localized surface plasmon resonance in the vicinity of the lowest order antisymmetric Fabry–Perot resonance of the nanocavity. Very strong coupling of the two resonances is evident through anticrossing behavior with a minimum peak splitting of 400 meV, amounting to 24% of the plasmon resonance energy. The mode equalization resulting from this strong interaction enables simultaneous optical impedance matching of the system at both resonances and thereby two near-perfect absorption peaks, which together cover a broad spectral range. When paired with the heavy damping from SnS band-to-band transitions, this further enables approximately 60% of normal incident solar photons with energies exceeding the band gap to be absorbed in the 10 nm SnS coating. Thereby, these results establish a distinct relevance of strong coupling phenomena to efficient, nanoscale photovoltaic absorbers and more generally for fulfilling a specific optical condition at multiple spectral positions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗